1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine

C20H33FN4O2S — CID 111657640

IUPAC1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)CN1CCOCC1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C20H33FN4O2S/c1-3-22-19(23-9-4-14-28-18-7-5-17(21)6-8-18)24-15-20(2,26)16-25-10-12-27-13-11-25/h5-8,26H,3-4,9-16H2,1-2H3,(H2,22,23,24)
InChIKeyBEDRUDMVNRGUPY-UHFFFAOYSA-N
MW412.58 g/mol
LogP1.95
Rot. Bonds10

About 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine

1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine (PubChem CID 111657640) has the molecular formula C20H33FN4O2S and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
PubChem CID111657640
Molecular FormulaC20H33FN4O2S
Molecular Weight412.58 g/mol
Exact Mass412.23
IUPAC Name1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)CN1CCOCC1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C20H33FN4O2S/c1-3-22-19(23-9-4-14-28-18-7-5-17(21)6-8-18)24-15-20(2,26)16-25-10-12-27-13-11-25/h5-8,26H,3-4,9-16H2,1-2H3,(H2,22,23,24)
InChIKeyBEDRUDMVNRGUPY-UHFFFAOYSA-N
XLogP1.95
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111311251
1-ethyl-3-hexyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658944
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658406
1-(3-ethoxypropyl)-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658274
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111515155
1-(2-ethoxyethyl)-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658184
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658320
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658482
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111658021
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[4-(N-methylanilino)butyl]guanidine
CID 111657488
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111657308
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111311321

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine (CID 111657640) is 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine is CCN/C(=N\CC(C)(O)CN1CCOCC1)NCCCSc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
The InChIKey is BEDRUDMVNRGUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4O2S/c1-3-22-19(23-9-4-14-28-18-7-5-17(21)6-8-18)24-15-20(2,26)16-25-10-12-27-13-11-25/h5-8,26H,3-4,9-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine?
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine has a molecular weight of 412.58 g/mol, XLogP of 1.95, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111657640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).